chempirical

Methergine

C24H29N3O6CAS 57432-61-8455.51 g/mol

Open in Covalent MOL file
OHNHONHNOOHOHO
AlcoholAlkeneAmideCarboxylic acidTertiary amine

Properties

Molecular formula
C24H29N3O6
Molar mass
455.51 g/mol
Exact mass
455.2056 Da
logP
1.64Crippen estimate
Polar surface area
143.0 Ų
H-bond donors / acceptors
5 / 5
Rotatable bonds
6
Stereocentres
S, R, Rin SMILES atom order
Double bonds
ZE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
57432-61-8
SMILES
CC[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C.C(=C\C(=O)O)\C(=O)O
InChIKey
NOFOWWRHEPHDCY-DAUURJMHSA-N
InChI
InChI=1S/C20H25N3O2.C4H4O4/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13;5-3(6)1-2-4(7)8/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25);1-2H,(H,5,6)(H,7,8)/b;2-1-/t13-,14+,18-;/m1./s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Ergoline-8-carboxamide, 9,10-didehydro-N-[(1S)-1-(hydroxymethyl)propyl]-6-methyl-, (8β)-, (2Z)-2-butenedioate (1:1) (salt)
  • Ergonovine, methyl-, compd. with maleic acid
  • Indolo[4,3-fg]quinoline, ergoline-8-carboxamide deriv.
  • Methylergonovine maleate
  • Methylergometrine maleate
  • Methylergobasine maleate
  • Erezin
  • Basofortina
  • Methergin
  • Ryegonovin
  • Spametrin F
  • Metenarin

Work with Methergine

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fumaric acid110-17-8Free acid, diastereomer Maleic acid110-16-7Free acid, stereo not defined Poly(maleic acid)26099-09-2Free acid, stereo not defined Iron(II) fumarate141-01-5Salt, diastereomer Enalapril maleate76095-16-4Salt Chlorpheniramine maleate113-92-8Salt, stereo not defined Timolol maleate26921-17-5Salt Pyrilamine maleate59-33-6Salt, stereo not defined Sodium fumarate5873-57-4Salt, diastereomer Clemastine fumarate14976-57-9Salt, diastereomer Calcium fumarate19855-56-2Salt, diastereomer (±)-Brompheniramine maleate980-71-2Salt, stereo not defined

Similar compounds

Lysergol602-85-758 % similar (+)-Lysergic acid diethylamide50-37-357 % similar Ergotamine tartrate379-79-339 % similar Rg10848208-26-031 % similar Boc-D-tryptophanol158932-00-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook